(3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C₃₇H₆₂O₉ — CID 164620625

About (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 164620625) has the molecular formula C₃₇H₆₂O₉ and a molecular weight of 650.89 g/mol. Its IUPAC name is (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 164620625
• Molecular Formula: C₃₇H₆₂O₉
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.44
• IUPAC Name: (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@]2(OC)C[C@H](OC)[C@@H](C)[C@H](C(C)C)O2)OC1=O
• InChI: InChI=1S/C37H62O9/c1-21(2)34-26(7)31(43-12)20-37(44-13,46-34)28(9)33(39)27(8)35-29(41-10)16-14-15-22(3)17-24(5)32(38)25(6)18-23(4)19-30(42-11)36(40)45-35/h14-16,18-19,21,24-29,31-35,38-39H,17,20H2,1-13H3/b16-14+,22-15+,23-18+,30-19+/t24-,25+,26+,27-,28-,29-,31-,32+,33+,34-,35+,37-/m0/s1
• InChIKey: GBIVMOGRTDNWIQ-WJSDPXCFSA-N
• XLogP: 6.00
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The IUPAC name of (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 164620625) is (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

What is the SMILES notation for (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The canonical SMILES for (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@]2(OC)C[C@H](OC)[C@@H](C)[C@H](C(C)C)O2)OC1=O.

What is the InChIKey of (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The InChIKey is GBIVMOGRTDNWIQ-WJSDPXCFSA-N. The full InChI is InChI=1S/C37H62O9/c1-21(2)34-26(7)31(43-12)20-37(44-13,46-34)28(9)33(39)27(8)35-29(41-10)16-14-15-22(3)17-24(5)32(38)25(6)18-23(4)19-30(42-11)36(40)45-35/h14-16,18-19,21,24-29,31-35,38-39H,17,20H2,1-13H3/b16-14+,22-15+,23-18+,30-19+/t24-,25+,26+,27-,28-,29-,31-,32+,33+,34-,35+,37-/m0/s1.

What are the key properties of (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

(3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 650.89 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 164620625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164620625 — identifiers, structure, computed properties (public domain)

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